1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea

C23H24N6O4S2 — CID 22994071

IUPAC1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(-c2csc(-c3sc(Nc4cc(OC)c(OC)c(OC)c4)nc3N)n2)c1
InChIInChI=1S/C23H24N6O4S2/c1-25-22(30)26-13-7-5-6-12(8-13)15-11-34-21(28-15)19-20(24)29-23(35-19)27-14-9-16(31-2)18(33-4)17(10-14)32-3/h5-11H,24H2,1-4H3,(H,27,29)(H2,25,26,30)
InChIKeyOJSMOHBVPMVAEX-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.04
Rot. Bonds8

About 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea

1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea (PubChem CID 22994071) has the molecular formula C23H24N6O4S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
PubChem CID22994071
Molecular FormulaC23H24N6O4S2
Molecular Weight512.62 g/mol
Exact Mass512.13
IUPAC Name1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(-c2csc(-c3sc(Nc4cc(OC)c(OC)c(OC)c4)nc3N)n2)c1
InChIInChI=1S/C23H24N6O4S2/c1-25-22(30)26-13-7-5-6-12(8-13)15-11-34-21(28-15)19-20(24)29-23(35-19)27-14-9-16(31-2)18(33-4)17(10-14)32-3/h5-11H,24H2,1-4H3,(H,27,29)(H2,25,26,30)
InChIKeyOJSMOHBVPMVAEX-UHFFFAOYSA-N
XLogP5.04
TPSA132.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
CID 21358073
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
CID 22993990
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
CID 142653534
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylpentanamide
CID 21358224
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
CID 21358228
1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21357795
5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 21357966
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
CID 22993956
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
CID 21358232
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)acetamide
CID 91374414
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 21358205
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 21358176

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea (CID 22994071) is 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea is CNC(=O)Nc1cccc(-c2csc(-c3sc(Nc4cc(OC)c(OC)c(OC)c4)nc3N)n2)c1.
What is the InChIKey of 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea?
The InChIKey is OJSMOHBVPMVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S2/c1-25-22(30)26-13-7-5-6-12(8-13)15-11-34-21(28-15)19-20(24)29-23(35-19)27-14-9-16(31-2)18(33-4)17(10-14)32-3/h5-11H,24H2,1-4H3,(H,27,29)(H2,25,26,30).
What are the key properties of 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea?
1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea has a molecular weight of 512.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea is sourced from PubChem (CID 22994071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).